ID: ALA4471879
Chembl Id: CHEMBL4471879
PubChem CID: 155535603
Max Phase: Preclinical
Molecular Formula: C31H58O13
Molecular Weight: 638.79
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCC(CCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C31H58O13/c1-3-4-5-12-15-20(16-13-10-8-6-7-9-11-14-17-23(34)40-2)41-30-28(39)26(37)29(22(19-33)43-30)44-31-27(38)25(36)24(35)21(18-32)42-31/h20-22,24-33,35-39H,3-19H2,1-2H3/t20?,21-,22-,24-,25+,26-,27-,28-,29-,30-,31+/m1/s1
Standard InChI Key: SAPAFVVARHUJGE-ROCFWEGGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 638.79 | Molecular Weight (Monoisotopic): 638.3877 | AlogP: 1.04 | #Rotatable Bonds: 22 |
| Polar Surface Area: 204.83 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.94 | CX Basic pKa: ┄ | CX LogP: 2.36 | CX LogD: 2.36 |
| Aromatic Rings: ┄ | Heavy Atoms: 44 | QED Weighted: 0.07 | Np Likeness Score: 1.36 |
| 1. Van Huy L, Tanaka C, Imai T, Yamasaki S, Miyamoto T.. (2019) Synthesis of 12-O-Mono- and Diglycosyl-oxystearates, a New Class of Agonists for the C-type Lectin Receptor Mincle., 10 (1): [PMID:30655945] [10.1021/acsmedchemlett.8b00413] |
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